物理化学学报 >> 2013, Vol. 29 >> Issue (04): 695-700.doi: 10.3866/PKU.WHXB201302213

热力学,动力学和结构化学 上一篇    下一篇

N-乙基丙酰胺的飞秒二维红外光谱

石纪培, 赵娟, 杨帆, 王建平   

  1. 北京分子科学国家实验室,分子反应动力学实验室,中国科学院化学研究所,北京 100190
  • 收稿日期:2012-12-21 修回日期:2013-02-06 发布日期:2013-03-25
  • 通讯作者: 杨帆, 王建平 E-mail:jwang@iccas.ac.cn; yangfan@iccas.ac.cn
  • 基金资助:

    国家自然科学基金 (21173231, 91121020, 20727001) 和中国科学院“百人计划”资助项目

Femtosecond Two-Dimensional Infrared Spectroscopy of N-Ethypropionamide

SHI Ji-Pei, ZHAO Juan, YANG Fan, WANG Jian-Ping   

  1. Beijing National Laboratory for Molecular Sciences, Laboratory of Molecular Reaction Dynamics, Institute of Chemistry, Chinese Academy of Sciences, Beijing 100190, P. R. China
  • Received:2012-12-21 Revised:2013-02-06 Published:2013-03-25
  • Supported by:

    The project was supported by the National Natural Science Foundation of China (21173231, 91121020, 20727001) and Hundred Talent Project of the Chinese Academy of Sciences.

摘要:

利用飞秒二维红外实验方法, 结合稳态红外光谱实验和计算化学手段, 对β-肽模型分子N-乙基丙酰胺(NEPA)的超快结构动力学进行了研究. 结果表明, 在水溶液中, NEPA具有类α-肽酰胺-I 带的振动特征, 并表现出对分子结构和化学环境的灵敏性. 二维红外光谱动力学结果揭示了一个1 ps 左右的光谱扩散时间, 与酰胺-水之间的氢键结构动力学时间尺度一致.

关键词: N-乙基丙酰胺, 二维红外光谱, 非谐性振动, 分子动力学模拟

Abstract:

Femtosecond two-dimensional infrared (2D IR) spectroscopy, steady-state infrared spectroscopy, and computational methods are used to examine the ultrafast structural dynamics of a β-peptide model compound, N-ethylpropionamide (NEPA). NEPA has amide-I vibrational characteristics similar to that in an α-peptide, which shows sensitivity to molecular structure and chemical environment. The 2D IR spectral dynamics reveal a spectral diffusion time of ~1 ps, which is believed to be consistent with the time scale of the structural dynamics of the amide-water hydrogen bond.

Key words: N-ethypropionamide, Femtosecond two-dimensional infrared spectroscopy, Anharmonic vibration, Molecular dynamics simulation

MSC2000: 

  • O643